Keyword  Value 

Keywords specific to the conformational module
 
CONFANAL*  Do a conformational search producing multiple results.  
SCONFANAL*  Do a conformational search producing only a single, lowest energy, result.  
SLCONFANAL*  Menu command to generate a library of conformers. Similar to combining the following keywords: SCONFANAL SEARCHMETHOD=SYSTEMATIC REPRUNECONFS=11,15,0.75  
SEARCHMETHOD= 

SYSTEMATIC for smaller, less flexible systems.
MONTECARLO for larger more flexible systems. 

CONFSKEPT= MAXCONFS= 
Set the maximum number of returned conformers to N. The program attempts to select the most diverse set representing the entire population within the energy  100  
WINDOW=  Sets the maximum (delta) energy at which a trial conformer will be saved in the data set. Conformers with an energy greater than the current minimum energy plus this value are rejected.  10.0 (kcal/mol)  
KEEPALL  Keep all generated conformations. This is similar to maximizing MAXCONFS and WINDOW options, but will also keep some conformers typically thrown away because of bond strain.  
MAXITER= CONFSEXAMINED=^{*} 
Maximum number of attempted molecules. Only meaningful for the MONTECARLO method. This is controlled from the "Maximum Conformers Controlled" entry in the setup panel.  A complicated function. see How many cycles...  
MCCONFS=  The Monte Carlo algorithm will do this number of steps, overriding the "Maximum Steps" and the default count.  
FINDBOATS 
Changes the default 6member ring move (cyclohexane) to attempt to find the twistboat conformation. This dramatically slows down the algorithm as the number of possible moves changes from 2 to 27. If FINDBOATS is used the WINDOW= value is increased to 15 kcal/mol as twistboat conformations are typically higher in energy (~6 kcal/mol for cyclohexane).  off  
SKIPBOATS  Uses the fast cyclohexane move of correlated flips.  on  
STARTTEMPERATURE=  The initial temperature for the monte carlo/simulatedannealing algorithm.  5000 K  
NORIGID  Do not attempt to do any 'rigid moves' but rely on constraints to get the correct structure. This will likely slow down the algorithm.  
NOOPT  Do only rigid moves and single points. Do not attempt to reminimize. (Only useful for small "dynamic constraint" systems).  
IGNORENOES  Ignore any NOE constraints in the system. The default is to use the NOE constraints as a filter only.  
CONSTRAINNOES  Pass any NOE constraints on to the optimization engine. (Currently only supported by mechanics.) Thus all intermediate results satisfy the NOE constraints. The default is to use the NOE constraints as a filter. This can lead to some highly strained conformations and is not advised for most conformational searching, but can be usefull in some geometry optimization cases.  
NOEBIASE=  Used to bias the energy to favor conformations that satisfy the NOE constraints. By default this is turned off. Must be a positive number.  0.0 (kcal/mol)  
SAVEINPROPARC  Instead of generating a new list of conformers save the conformers in the property archive for use in Spartan's database applications or the "Similarity Library/Analysis" modules.  
PRUNEMETHOD=i  Select a different algorithm when deciding which of the
conformers to be saved.


REPRUNECONFS REPRUNECONFS=i,j,tol 
Rerun the pruning algorithm as a property calculation. the optional i. i. tol are values for the PRUNEMETHOD=i, DISTANCEMEASURE=j, and DISTANCEISNEAR=tol keywords, respectively. This keyword is a 'property' keyword, and can only be used after a main conformation run which has been executed with the SAVEINPROPARC keyword.  
DISTANCEMEASURE=i 
A scalar number used to measure distance between conformers.


PRUNETOLERANCE=x  In the cluster pruning algorithms conformers are considered "near" if they are within this value. If this value is set to zero, this tolerance is not used, and the nearest pairs will be pruned until the number of conformers desired is reached. See DISTANCEMEASURE for the units and definition of distance used in these algorithms.  0.0  
SPARSE=x  A modification of the systematic search, where a (random) subset of the systematic conformers are tried. If X > 1 then a total of X (random) conformers will be attempted. If X < 1 then a fraction (x) of the total conformers will be attempted.  
CONF_SELECTION_RULE=i^{*}  There are a number of default
rules used to determine
which bonds to rotate.
These rules are split into different classes, each of
which is useful for different types of problems.
Rules used for all rule sets are:
In Spartan 18 we've added a series of rules and algorithms to better deal with rings with more than 6 flexible bonds. These new methods are noted by adding the "(rings)" postfix in the Preferences/Settings Panel for the keyword by adding 10 to the rule integer (i.e. 13 is Skeletal with rings). Spartan ships with the default of "12" set in the preference panel. If you were to use this as a keyword you could either use CONF_SELECTION_RULE=12 or CONF_SELECTION_RULE=NORMAL+RINGS. This value can be set as a keyword, or as a system wide
preference in Spartan's
preference dialogue (Options Menu).
It is important to remember that the selection rules are
overridden when users specify atoms/bonds from the
'Set Torsions' mode. Thus this keywords should seldom
be used and instead use the default and examine each molecule
via the ( If you are using this keyword it should likely be combined with the IGNORE_USERSELECTION keyword. 

IGNORE_USERSELECTION 
Ignore the bond selection
from the user
(via the Menu > Geometry "Set Torsions" mode).
Instead use the default rules for determining rotatable bonds.
(User defaults are set whenever the user enters the 'set
torsions' mode.)


DRYRUN  Execute only the setup part of conformational analysis. This is only used in debugging.  
DISTANCEMEASURE=i  Measure to use in determining distance between two conformers.  
TRACK_DOUBLE=NO  Double bonds to rotate (greater than 90 degrees) even if not selected as flexible rotors.  YES  
TRACK_CHIRAL=NO  Allow atoms to change chirality.  YES  
CONFSEED=  The starting point for the random number generator.  
CONSTRAIN* PARTIAL* NOSYMTRY* 
keywords passed to underlying method  
FREQ*  Will do a frequency calculation on the final candidates.  
ANHARMONIC  An extra secondorder vibrational perturbation theory (VPT2w) and a Transitionoptimized shifted Hermint (TOSH) calculation will be done to get c  
ANHAR=TRUE  allow anharmonic calculation. (Job must be a singlepoint energy only calculation with the frequency property checked). Combine with the VCI= keyowrd to run a VCI calculation.  
VCI=n  The number of quanta involved in a Vibration Configuration Interaction (VCI) calculation.  
MODE_COUPLING=n  The number of modes coupling in the third and fourth derivatives calculations.  
IGNORE_LOW_FREQ=300  Low frequencies that should be ignored during anharmonic correction calculation. (i.e. assumed rotational)  300 cm^{1}  
VIBMAN_PRINT=n  n can be 1 .. 6 and increase the amount of vibrational (and anharmonic information) printed in the verbose output. Use with the KEEPVERBOSE in order that this information is not deleted.  
PRINTLEV=  Control Printing. See
Description of the output file for
more information. PRINTLEV=2 displays a label for each conformation. PRINTLEV=3 dumps the intermediate minimization output to the main output window 

...other keywords...  Keywords unrecognized by the conformation and energy profile module will be passed to the underlying method. See below for some commonly used keywords.  
Keywords specific to the energy profiles


DYNCON* DYNCON2 
Do dynamic constraints/Energy Profile.  
SDYNCON  Do a energy profile but only return one result. (Usually, this result is a transition state, but if no local maxima exist the local minima will be returned.) This is not a recommended option, and is used primarily for debugging purposes.  
DYNCONMETHOD=  If there are multiple
constraints how are these constraints applied

TOGETHER  
KEEPSYMMETRY  Attempt to maintain the starting molecule's symmetry.  
NORIGID  Do not attempt 'rigid moves' but rely on constraints to get the correct structure.  
NOOPT  Do only rigid moves and single points. Do not attempt to reminimize.  
NOMECHPREOPT  Do not prefix each minimization with a mechanics constrained optimization. This is only meaningful for nonmechanic's methods such as AM1.  
RIGIDONLY  Do only rigid moves and single points. Do not attempt to reminimize. (Only useful for small "dynamic constraint" systems).  
SAVEFILES SAVEFILES=2 
Save temporary files. Useful for debugging. SAVEFILES=2 (or greater) will save even more intermediate files including those of the subjobs.  
SAVETEMP=  Notimplemented  
NAMEPREF=abc  Save conformers (or energy profile steps) using the name 'abc'. (This will force the creation of a new file even if executing a 'Equilibrium Conformer' job.  
REPLACE  Notimplemented  
* Keywords marked with an asterisk '*' should not be typed in. They are generated by the setup panel.  
Other useful keywords for the energy profile module


Keywords not recognized in the conformer/energyprofile module will be passed on the underlying method. Following are some keywords found to be useful.  
POSTSOLVENT=... (mechanics only) 
Add the solvent model as a final perturbation. Thus, all minimizations are done with the base force field and a solvation 'correction' is applied to the final energy. SM50R is the most used mechanics solvation model. (POSTSOLVENT=SM50R)  
Geometry Optimization Keywords


GEOMETRYCYCLES=* OPTCYCLES=* 
How many geometry steps to try before failing. If you are having difficulty converging this can be increased. However if the job is continually running out of cycles it may be an indication that either the starting geometry was far from a good starting point, or that something unexpected (like forming a new bond and/or breaking a bond is occurring. (OPTCYCLES= is a deprecated pseudonym for this keyword.)  
GRADIENTTOLERANCE=* TOLG=* 
The maximum gradient on any atom must be less than this amount.  =.0007  
DISTANCETOLERANCE=* TOLD=* 
The maximum predicted relative atomic movement must be less than this amount (in bohrs).  =.00002  
ENERGYTOLERANCE=* TOLE=* 
The energy difference from the previous step must be less than this amount (in hartrees)  =.000001  
GEOMTOL=*  A short cut for various geometry tolerance settings:
 
NOGEOMSYMMETRY  This turns off the use of symmetry in the optimizer. This includes "localatomic" symmetry used in the geometry optimizer which recognizes that sp3 carbons are roughly tetrahedral, and sp2 carbons are roughly planar. This can slow down the optimization by a factor of two, but in difficult cases such as highly coordinated atoms or large geometry changes this can help convergence.  
HESS=UNIT  Instead of using the default hessian, use a simple 'unitdiagonal' hessian. If you don't trust the current/previous hessian this is an option. It is never a great approximation of the true hessian but it is never 'verybad'.  
Controlling the ESP (electrostatic potential) algorithm


SHELL=  The farthest extent of the shell of points to used to fit the electrostatic potential.  5.5 bohrs  
WITHIN=  A buffer between the standard vdW radii and the nearest points in the shell of external points.  0.0 bohrs  
ELCHARGE=  An integer number representing the number of points per cubic Bohr.  1  
NOELCHARGE  Skip the electrostatic charge calculation.  
CHELPDENSITY=  An integer number representing the number of points per cubic Bohr.  1  
SVD=  Use the CHELPSVD (Single value decomposition) algorithm
to calculate the charges. Setting to 0 turns off. There
are a number of variants to this algorithm:

0  
SVDTHRESH=  .00001  
CHELPPOINTS=  Algorithm which places points into the shell.
 1  
CHELPEXTRA=  Choose more points than just nuclei. This
allows one to approximate a multipole expansion around
each nuclei.
 0  
CHELPPRINT=i  Print more information about the ESP charge calculation. Integers greater than 1 cause successively more printing. Also available is TERSE  1  
Keywords to analyze the wavefunction
 
PRINTMO^{1}  Print the Molecular orbitals.  
PRINTORBE ORBE  Print molecular orbital energies.  
PRUNEVIRTUAL=x PRUNEVIRTUAL=NONE 
Delete unoccupied molecular orbitals 'x' above the LUMO. This is useful in decreasing the size of the molecular data stored on the disk and in making the output of PRINTORBE and PRINTMO more reasonable.  10  
POSTHF  Use the post HartreeFock wave function if available. On by default for MP2 type calculations.  
NOPOSTHF  Do not use the post HF calculations. For MP2 this means, to use the HF wave function instead of the corrected MP2 wave function,  
IGNOREWVFN  Skip all wave function dependent properties.  
NBO NBO=yy 
Do the natural bond order hybridization analysis. See the
above discussion. Possible values
for yy are:
 
MULPOP^{1} PROP:MULPOP=3 
Print the Mulliken charges. With a value of 3, the full matrix is printed,  1  
NOMULCHARGE NOMULPOP  Skip the Mulliken charge calculation.  
POP^{1}  Print the natural atomic charges.  
NONATCHARGE  Skip the natural atomic charge calculation  
PRINTCHG PRINTCHARGE=x  Print a summary of charges and bond order. A (much) shortened version of what is printed with the MULPOP, POP, BONDORDER and NBO keywords. If x=1 only atomic charges are printed. If x=2 Mulliken bond orders are shown. If x=2 natural bond orders are shown.  
DEORTHOG  Deorthogonalize semiempirical MOs before calculating properties.  
DIPOLE  Print out the Cartesian components of the dipole moment.  
NODIPOLE  Skip the calculation of the dipole moment.  
BONDORDER  Print out Mulliken and Lowdin bond order matrices, plus atomic and free valences for openshell wave functions.  
PRINTNBO  Print the AO to NBO transformation  
NOPOP  Skip the natural bond order (NBO), and natural charge calculation.  
DOEPN  Print out the "Electronic Potential at Nuclei" for Oxygen and Nitrogen. DOEPN=SKIP to skip calculation. (By default the calculation is stored in archive but not printed. Enter DOEPN=ALL to print all atoms.  
PRINTS  Print the atomic orbital overlap matrix (S).  
LOGP=  See the discussion on the logP calculation  
ELP  Specify that the elpot+polpot grid will be used to generate atomic charges. This is valid for closedshell HFonly molecules.  
PRINTOVERLAP PRINTS  Print the overlap matrix as a lower triangle. Use in conjunction with the PRINTMO keyword if you want to do your own 'homebrew' quantum mechanics calculation. See the discussion of atomic orbitals for more information. (The PRINTS spelling is deprecated.)  
POLAR  Calculate the static polarizability of the molecule. For HartreeFock and semiempirical methods this will also calculate the static hyperpolarizability. See our discussion above for more details on how to calculate polarizability.  
HYPERPOLAR  Calculate the static polarizability and hyperpolarizability of the molecule. Not available for DFT methods using pure basis sets (i.e. 6311G etc.).  
POLAR=a,b,c...UNIT HYPERPOLAR=a,b,c...nnUNIT 
Calculate the polarizability at different frequencies.
There can be multiple frequencies, here represented by
'a','b', and 'c', but could be more (or fewer) comma
separated values.
UNIT should be replaced with au, nm, ev, hz
or cmInv.
For example:  
POLAR=WALK,start,end,step,UNIT 
This format of the POLAR keyword allows one to
specify a range of frequencies/energies.
This WALK format is also available for the
HYPERPOLAR keyword. As an example:  
EMFIELD= 
Can apply
an external (multipole) field to the main calculation.
Thus allowing a numerical way of calculating static polarizability.
One stipulate multiple comma separated Cartesian terms representing
dipoles (X,Y,Z), quadrapoles (XX,XY,YY etc.).
For example: EMFIELD=X~0.1,Y~0.05,ZZ~0.001  
Keywords related to frequencies and thermodynamics
 
NOFREQ  Do not do any frequency or thermodynamic calculation even if there is a good Hessian. (By default, if a high quality Hessian is available, frequencies will be calculated.  
FREQSCALE=x FSCALE=x  Scale all the frequencies by a factor 'x'.  
DROPVIBS=x  When calculating thermodynamics values, ignore all modes with frequencies below 'x'.  
CLAMPTHERMO CLAMPTHERMO=x  When calculating thermodynamics values, clamp enthalpy terms at 'x'RT. (If no 'x' given 1/2 is used.) Entropy will be clamped at2x'x'R (i.e. R by default). For the default 'x'=1/2 these limits imply a break in the enthalpy and entropy near ~260 cm^{1}. To turn "clamping" off use CLAMPTHERMO=NO  0.5  
PRINTMODE  Print thermodynamic information for each mode.  
TEMPERATURE=  Change the default temperature used in the thermodynamic calculation.  298.15 K  
TEMPRANGE=start,end,step  Print thermodynamic properties for a range of temperatures.  
PRESSURE=  Change the default pressure used in the thermodynamic calculation.  1.0 atm  
PRINTFREQ^{1}  Print the Cartesian values of the normal mode vibrations. This is what the 'Print Vibrational Modes' button in the calculation dialogue.  
THERMO^{1}  Print standard thermodynamic data. This is the 'Print Thermodynamics' button in the calculation dialogue.  
PRINTIR  Print Infrared and thermodynamic information for each normal mode vibration.  
PRINVIBCOORDS  Print the coordinates of each vibrational mode.  
AVGMASS ISOTOPEMASS=* 
By default Spartan uses the 'most common isotope' as the
mass of atoms when doing thermodynamics calculations. (Changing
the isotope of a specific atom in the property dialogue
overrides the mass for only that atom.)
 
APPROXFREQ  Calculate frequency and thermodynamic information on the intermediate low quality Hessian. (Not recommended.)  
GXTHERMO  Calculate G3 type results. (Internal keyword, should not be used unless you know what you are doing.)  
FREQ^{1,2} FREQ=CD^{2} FREQ=FD^{2} 
Calculate frequencies by numerical differentiation, using central differences (CD) or forward differences (FD) as opposed to analytically. Analytical methods are usually much faster and more accurate than numerical methods as numerical methods require 6 single point calculations for each atom in the molecule. Forward difference is usually %50 faster than central differences, but is significantly less accurate and is not recommended. The default is to use analytical frequencies if available.  
NUMERICALFREQ  Calculate frequencies by numerical differentiation, using central differences. Analytical methods are usually much faster and more accurate than numerical methods as numerical methods requires 6 single point calculations for each atom in the molecule.  
FD=xx.yy^{2}  Step size for numerical differentiation.  0.005 bohr  
DORAMAN^{2}  Calculate the Raman intensities along with the standard IR intensities.  
General property keywords.
 
KEEPVERBOSE  By default the verbose output file is deleted/pruned. (For many jobs this can dramatically decrease the size of .spartan files.) Instead of using this keywords, one can set the "Keep Verbose" check box in the "Preferences Panel".  
PROPPRINT=i PROPPRINTLEV=i  For 'i' greater than 1, print more information into the output file. 'i' must be 4 or less.  0  
PRINTCOORDS  Print the Cartesian coordinates of all atoms in the system.  
ACCEPT  Accept certain error conditions and continue without a fatal error.  
BTABLE=BAD  Print out a table on all bond distances (B), bond angles (A) and dihedral (D) angles. If only bond distances, angles or dihedrals are required, BAD can be replaced with B, A, or D respectively.  
NEAREST=x.y  Specify the multiplication factor (applied to nearestneighbor distances) when generating the geometric information.  1.2  
QSAR 
Prints various QSAR descriptors. While these values are
usually calculated, and can be found in the proparc file and
in the spreadsheet this prints them to the output file.
The list of descriptors this keyword prints is:
 
NOQSAR  Skip the calculation of QSAR descriptors.  
MOMENTS  Print out the moments of inertia, in both atomic units and inverse centimeters.  
MAXVOLSIZE=i  Atomic volumes and surface areas will be calculated only for systems with fewer than 'i' atoms.  100  
SOLVRAD  In calculation of atomic areas and volumes, add this value to the VdW radii.  
VPTS=i AARCS=j APTS=k  To control the internal working of the volume calculator.  
POSTSOLVENT=xxx^{2} ADDSOLVENT=yyy^{2} SOLVENT=zzz^{1,2} 
To select different solvation models. See the discussion on solvent methods and the SOLVENT= keyword.  
TESTPROPS=1 
Internal keyword used for debugging and QA work at
Wavefunction. This works on the 'cell' data of the spreadsheet.
Cells with the following names are analyzed:
 
PARCFORMAT=i 
[for internal to Wavefunction use] If i=1 write both formats of frequency information. If i=2 write only new format of frequency information.  i=2  
Keywords related to the Intrinsic Reaction
Coordinate (IRC) calculation
See How can I use the Intrinsic Reaction
Coordinate procedure? for more details
 
IrcSteps=^{2}  Specifies the maximum number of points to find on the reaction path. (Should be odd. The default value of 41 yields 20 steps forward and 20 backwards.)  41  
IrcStepSize=^{2}  Specifies the maximum step size to be taken. This is in thousandths of a Bohr. The default of 150 means 0.15 Bohr.  150  
RPATH_TOL_DISPLACEMENT=^{2}  Specifies the convergence threshold for the step. If the atoms are moving less than this value, configuration is assumed to be at a minima and the algorithm will stop. The units are in millionths of a Bohr. The default value of 5000 corresponds to 0.005 Bohr.  5000  
Keywords for excited state and UV/Vis calculations
 
ESTATE=n^{1,2}  Choose the excited state to calculate the gradient for. Usually this is not entered as a keyword, but is selected by choosing 'First Excited State' in the calculation dialogue.  1  
TDA  Use the TammDancoff approximation (TDA) to the standard Time Dependent DFT (TDDFT) algorithm. (The TDA was the default method for DFT calculations prior to Spartan'14v117.) This can be up to twice as fast as the default "Full TDDFT" and produces similar, but not as precise results. The TDA approximation also converges easier than the full TDDFT algorithm so may be useful in cases where convergence is difficult.  
EXMULT= 
For excited states we typically keep the number of electrons the same as the ground state. This keyword can be set to =TRIPLET, =SINGLET, or =ANY to allow more flexibility in selecting the desired excited state.  
CIS_N_ROOTS=^{2}  To examine more orbitals in the excitation. For systems where there are many delocalized atoms you may want to increase this number from the default. Despite the "CIS" in this keywords spelling, it is also appropriate for TDDFT calculations.  >=5  
CIS_TRIPLETS=FALSE^{2}  To limit the search of excited states to only singlets. Use this keyword only for excited state calculations. If this is used when doing an UV/Vis spectrum calculations this keyword will interfere with the INCLUDESINGLETS and INCLUDETRIPLETS keywords.  =TRUE  
UVSTATES=^{2}  To examine more orbitals in the UV/Vis calculations. For systems where there are many delocalized atoms you may want to increase this number from the default. Only valid when the "UV/Vis" button is selected.  >=5  
INCLUDETRIPLETS^{2}  To include triplets in the UV/Vis calculation of singlet wave functions. The intensity of the excitation will be small (zero) but can be useful if interested in all lower energy excited states.  
INCLUDESINGLETS^{2}  To include singlet excitations in the UV/Vis calculation of triplet wave functions. The intensity of the excitation will be small (zero) but can be useful if interested in all lower energy excited states.  
CORE=FROZEN^{2} CORE=THAWED  By default core electrons are not used in postHartreeFock calcultions. Use CORE=THAWED to allow all core electrons to be excited.  
N_FROZEN_VIRTUAL=n^{2}  Reduces the number of virtual molecular orbitals used in the calculation. Changing this number from the default, may speed up the calculation, but may also cause inaccuracies in the calculation.  
MAX_CIS_CYCLES=n^{2}  To change the number of SCF cycles to try before 'giving up' on the CIS calculation. Increase if you are having convergence problems, but waiting longer might work.  10  
CIS_CONVERGENCE=x^{2}  Decrease this number if you want quicker convergence at the cost of precision. (Reducing to a number below 5 can give unphysical results.)  6  
CIS_AMPL_PRINT=x  To print filled/unfilled molecular orbital pairs which have coefficients larger than x. This value is in hundredths so the default value of 15 implies an amplitude of 0.15. (This will go in the verbose output file, so make sure to use the KEEPVERBOSE keyword.)  15  
SET_ITER  Controls a convergence limit when converging on the excited states. May be useful if you get the "MaxIt Reached in CIS/RPA iterations" error message. Can also be useful in some IR (frequency) calculations.  31  
Keywords related to the NMR calculations
 
D_SCF_MAX_2=n  The maximum number of SCFNMR steps to try before giving up. Typically, increasing this will allow difficult systems to converge.  75  
D_SCF_CONV_2=n  The tolerance/precision used in the inner (2^{nd}) part of the convergence algorithm. "n" is the decimal so the default of 2 implies 10^{2}=0.01.  2  
D_SCF_MAX_1=n  Maximum number of tries in the inner NMR convergence step.  40  
D_SCF_CONV_1=n  The tolerance of the inner NMR convergence step.  0  
Keywords specific to the coupling constant calculator
(For these keywords to work they must be appended to the
JISSC= keyword, comma separated.)
 
JISSC=  This keyword is controlled by the "Coupling Constants" pulldown menu. By default we use some simple "Karpluslike" equations for HH coupling, but also can be calculated form first principles using either the FermiContact approximation or the full ncalculation.  <karplus>  
MOPROP_CONV_1ST~n  Sets the convergence criterion for secondorder TDSCF. "n" is the decimal so the default of 2 implies 10^{2}=0.01.  6  
MOPROP_CONV_2ND~n  Sets the convergence criterion for secondorder TDSCF. "n" is the decimal so the default of 2 implies 10^{2}=0.01.  6  
MOPROP_MAXITER_1ST~n  The maximum number of iterations for CPSCF and firstorder TDSCF.  50  
MOPROP_MAXITER_2ND~n  The maximum number of iterations for secondorder TDSCF.  50  
Modifying DFT paramters
 
BIGGRID=  There are a number of keywords
related changing the grid size used in DFT calculations.
In the above notation the first number is the number of shells in the radial direction, the second number (i.e. 194, 434 etc.) is the number of Lebedev radial points. One can also use the BIGGIRD keyword with an equal sign, to enter a QChem like grid notation. Specifically a 12 digit number with the first six (counting leading/implied zeros) defining the number of shells in the radial direction and the next 6 defining the number of Lebedev radial points. i.e., BIGGRID and BIGGRID=70000302 both refer to (70,302) Valid values for Lebedev grids are: If you want to use GaussLegendre angular points (a=2N^2) instead of Lebedev numbers use BIGGRID=rrraaaaaa (i.e. use a negative number).  
Submission Logic
 
RERUN RERUN=ORIGINALCOORDS 
Force a rerun of the calculation throwing away
the current archive but keeping the current coordinates. With the =ORIGINALCOORDS argument will use the coordinates prior to an optimization if availble. 

CPUCNT=n  Attempt to use n threads/cores. This will override the thread count assigned by the queueing logic setup by your system administrator. WARNING: This can be abused and in affect "steal" system resources from other jobs/users using the same system so should be used with caution.  
PREOPT=method,basis,.. FREQ=method,basis,... UVVIS=method,basis,... NMR=method,basis,... 
The "start from geometry", "IR", "UV/Vis and "NMR" checkboxes in the setup panel can be overriden with these keywords. This is useful if these steps require more keywords. Note that the options to these keywords are comma seperated and any required equal (=) signs must be replace with a tilde (~). Upon hitting the "Enter" key these keywords will "dissapear" and the options will be displayed in the appropriate pulldown menu of the setup panel.  
...
 
Notes: ^{1} Indicates that these should not be typed in as there is a button in the calculation dialogue for it. ^{2} The keyword is used by a module other than the property module, but is mentioned here for completeness. 